Molecule card · MolClass #34901
22405410
22405410: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22405410Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34901
- InChIKey
- XTWZGRKXEVQUKD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nccs1)c3cc(nc2ccccc23)c4ccccc4
- Standard InChI
- InChI=1S/C19H13N3OS/c23-18(22-19-20-10-11-24-19)15-12-17(13-6-2-1-3-7-13)21-16-9-5-4-8-14(15)16/h1-12H,(H,20,22,23)
- Stored Murcko scaffold
- n1ccsc1N[CH]c2cc(nc3ccccc32)-c4ccccc4
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.697
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 22405410